SCS-C001034

anthogorgiene D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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Source Information

Anthogorgia sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Anthogorgia Species NA

Beibu Gulf

DOI: 10.1021/jf2040862 · Journal of Agricultural and Food Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.6 Da

Threshold ≤ 500

ALogP

7.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H32O2

Molecular Weight:

424.5840 Da

SMILES:

CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)c2c(C)ccc(C(C)C)c2C1=O

InChIKey:

                        FYIUUEGZHRYVBF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C30H32O2/c1-15(2)21-11-9-17(5)25-23(14-21)19(7)13-24(25)27-20(8)29(31)28-22(16(3)4)12-10-18(6)26(28)30(27)32/h9-16H,1-8H3

Calculated Properties

ALogP:

7.816 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001034

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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